2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C20H30N2O2S — CID 90568848

IUPAC2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCSCC2CN2CCCCC2)c1
InChIInChI=1S/C20H30N2O2S/c1-17-7-5-8-19(13-17)24-15-20(23)22-11-6-12-25-16-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-16H2,1H3
InChIKeyDXIQZBHHLKARGH-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.19
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568848) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568848
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCSCC2CN2CCCCC2)c1
InChIInChI=1S/C20H30N2O2S/c1-17-7-5-8-19(13-17)24-15-20(23)22-11-6-12-25-16-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-16H2,1H3
InChIKeyDXIQZBHHLKARGH-UHFFFAOYSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
2-(3-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
CID 45143493
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568702
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568848) is 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is Cc1cccc(OCC(=O)N2CCCSCC2CN2CCCCC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is DXIQZBHHLKARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-17-7-5-8-19(13-17)24-15-20(23)22-11-6-12-25-16-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-16H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 362.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).